REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pyt_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.219 176.300 -0.135 0.000 1.140 6 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 6 M CB 0.000 32.626 32.600 0.043 0.000 1.302 7 Y N 0.792 121.125 120.300 0.055 0.000 2.972 7 Y HA 0.173 4.723 4.550 -0.000 0.000 0.229 7 Y C 0.156 176.078 175.900 0.037 0.000 0.980 7 Y CA -0.296 57.838 58.100 0.056 0.000 1.475 7 Y CB 0.419 38.904 38.460 0.042 0.000 1.459 7 Y HN 0.311 nan 8.280 nan 0.000 0.460 8 Q N 2.435 122.363 119.800 0.214 0.000 2.323 8 Q HA 0.257 4.597 4.340 -0.000 0.000 0.257 8 Q C -0.581 175.439 176.000 0.034 0.000 1.022 8 Q CA 0.135 55.993 55.803 0.092 0.000 0.919 8 Q CB 0.916 29.688 28.738 0.056 0.000 1.220 8 Q HN 0.285 nan 8.270 nan 0.000 0.427 9 I N 1.019 121.578 120.570 -0.018 0.000 2.433 9 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 9 I C -2.859 173.190 176.117 -0.113 0.000 1.001 9 I CA -2.827 58.432 61.300 -0.068 0.000 1.119 9 I CB 2.300 40.239 38.000 -0.102 0.000 1.289 9 I HN 0.333 nan 8.210 nan 0.000 0.438 10 P HA 0.155 nan 4.420 nan 0.000 0.263 10 P C -0.740 176.486 177.300 -0.124 0.000 1.195 10 P CA 0.134 63.178 63.100 -0.093 0.000 0.762 10 P CB 0.803 32.462 31.700 -0.069 0.000 0.799 11 V N 4.969 124.809 119.914 -0.123 0.000 2.864 11 V HA 0.481 4.601 4.120 -0.000 0.000 0.314 11 V C -0.057 175.975 176.094 -0.104 0.000 1.073 11 V CA -0.676 61.545 62.300 -0.132 0.000 0.956 11 V CB 2.087 33.824 31.823 -0.143 0.000 1.023 11 V HN 0.270 nan 8.190 nan 0.000 0.435 12 L N 1.965 123.129 121.223 -0.098 0.000 2.354 12 L HA 0.903 5.243 4.340 -0.000 0.000 0.264 12 L C -0.176 176.650 176.870 -0.074 0.000 1.008 12 L CA 0.360 55.142 54.840 -0.096 0.000 0.819 12 L CB 2.129 44.114 42.059 -0.124 0.000 1.339 12 L HN 0.855 nan 8.230 nan 0.000 0.420 13 S N 1.036 116.697 115.700 -0.065 0.000 2.615 13 S HA 0.519 4.989 4.470 -0.000 0.000 0.268 13 S C -2.385 172.193 174.600 -0.037 0.000 1.146 13 S CA -0.625 57.554 58.200 -0.036 0.000 0.818 13 S CB 1.121 64.305 63.200 -0.027 0.000 1.111 13 S HN 0.362 nan 8.310 nan 0.000 0.465 14 P HA -0.134 nan 4.420 nan 0.000 0.216 14 P C 1.426 178.710 177.300 -0.026 0.000 1.157 14 P CA 2.131 65.222 63.100 -0.016 0.000 0.880 14 P CB -0.129 31.573 31.700 0.003 0.000 0.791 15 S N -1.790 113.897 115.700 -0.023 0.000 2.595 15 S HA 0.252 4.722 4.470 -0.000 0.000 0.235 15 S C 1.027 175.606 174.600 -0.035 0.000 0.974 15 S CA 0.501 58.687 58.200 -0.025 0.000 0.942 15 S CB -1.193 61.996 63.200 -0.018 0.000 0.766 15 S HN 0.440 nan 8.310 nan 0.000 0.536 16 G N 0.841 109.613 108.800 -0.046 0.000 2.498 16 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.651 16 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.651 16 G C -1.094 173.769 174.900 -0.062 0.000 1.284 16 G CA -1.069 43.997 45.100 -0.057 0.000 0.950 16 G HN 0.433 nan 8.290 nan 0.000 0.511 17 R N 0.312 120.772 120.500 -0.067 0.000 2.402 17 R HA 0.234 4.574 4.340 -0.000 0.000 0.331 17 R C 1.292 177.557 176.300 -0.058 0.000 1.040 17 R CA 0.643 56.702 56.100 -0.069 0.000 0.980 17 R CB 0.109 30.368 30.300 -0.069 0.000 0.967 17 R HN 0.626 nan 8.270 nan 0.000 0.440 18 R N 1.331 121.793 120.500 -0.062 0.000 2.633 18 R HA 0.105 4.445 4.340 -0.000 0.000 0.348 18 R C -0.635 175.628 176.300 -0.062 0.000 1.100 18 R CA -0.516 55.551 56.100 -0.055 0.000 1.068 18 R CB 0.091 30.362 30.300 -0.048 0.000 1.351 18 R HN 0.465 nan 8.270 nan 0.000 0.575 19 E N 2.102 122.261 120.200 -0.067 0.000 0.885 19 E HA -0.220 4.130 4.350 -0.000 0.000 0.251 19 E C -0.518 176.041 176.600 -0.068 0.000 0.717 19 E CA 0.551 56.910 56.400 -0.068 0.000 0.816 19 E CB -0.431 29.241 29.700 -0.046 0.000 0.900 19 E HN 0.478 nan 8.360 nan 0.000 0.281 20 L N 1.026 122.186 121.223 -0.104 0.000 2.379 20 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 20 L C 0.783 177.602 176.870 -0.085 0.000 1.084 20 L CA -0.654 54.126 54.840 -0.100 0.000 0.802 20 L CB 1.051 43.023 42.059 -0.145 0.000 1.175 20 L HN 0.387 nan 8.230 nan 0.000 0.448 21 A N 1.479 124.295 122.820 -0.007 0.000 2.248 21 A HA 0.929 5.249 4.320 -0.000 0.000 0.316 21 A C -0.350 177.335 177.584 0.168 0.000 1.101 21 A CA 0.010 52.104 52.037 0.095 0.000 0.875 21 A CB 1.352 20.435 19.000 0.138 0.000 1.207 21 A HN 0.850 nan 8.150 nan 0.000 0.504 22 A N -1.038 121.956 122.820 0.290 0.000 2.581 22 A HA 0.632 4.952 4.320 -0.000 0.000 0.290 22 A C -0.844 176.888 177.584 0.247 0.000 1.119 22 A CA 0.007 52.264 52.037 0.368 0.000 0.670 22 A CB 1.086 20.376 19.000 0.483 0.000 1.280 22 A HN 0.661 nan 8.150 nan 0.000 0.425 23 D N -0.277 120.238 120.400 0.191 0.000 2.571 23 D HA 0.336 4.976 4.640 -0.000 0.000 0.239 23 D C -0.278 176.015 176.300 -0.011 0.000 1.267 23 D CA -0.053 53.983 54.000 0.059 0.000 0.823 23 D CB -0.116 40.745 40.800 0.103 0.000 1.056 23 D HN 0.286 nan 8.370 nan 0.000 0.494 24 L N 1.379 122.611 121.223 0.016 0.000 2.499 24 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 24 L C -1.381 175.455 176.870 -0.057 0.000 1.234 24 L CA -0.941 53.916 54.840 0.030 0.000 0.839 24 L CB -0.608 41.510 42.059 0.098 0.000 1.104 24 L HN 0.053 nan 8.230 nan 0.000 0.500 25 P HA 0.015 nan 4.420 nan 0.000 0.272 25 P C -0.347 176.924 177.300 -0.048 0.000 1.239 25 P CA 0.312 63.397 63.100 -0.026 0.000 0.807 25 P CB 0.488 32.192 31.700 0.006 0.000 0.951 26 A N -0.479 122.323 122.820 -0.030 0.000 1.984 26 A HA 0.085 4.405 4.320 -0.000 0.000 0.203 26 A C 0.537 178.124 177.584 0.005 0.000 1.292 26 A CA 0.494 52.517 52.037 -0.022 0.000 0.782 26 A CB -0.101 18.895 19.000 -0.007 0.000 0.924 26 A HN 0.455 nan 8.150 nan 0.000 0.475 27 E N 0.898 121.106 120.200 0.013 0.000 2.174 27 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 27 E C -0.786 175.832 176.600 0.029 0.000 0.992 27 E CA -0.286 56.127 56.400 0.023 0.000 0.803 27 E CB 1.315 31.029 29.700 0.024 0.000 1.090 27 E HN 0.587 nan 8.360 nan 0.000 0.396 28 I N 0.628 121.220 120.570 0.036 0.000 2.306 28 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 28 I C 0.254 176.405 176.117 0.056 0.000 1.036 28 I CA -0.804 60.523 61.300 0.046 0.000 1.221 28 I CB 0.687 38.716 38.000 0.048 0.000 1.385 28 I HN 0.037 nan 8.210 nan 0.000 0.472 29 N N 8.461 127.199 118.700 0.063 0.000 2.412 29 N HA 0.086 4.826 4.740 -0.000 0.000 0.279 29 N C -1.612 173.961 175.510 0.105 0.000 1.287 29 N CA -1.269 51.833 53.050 0.086 0.000 0.948 29 N CB 0.871 39.412 38.487 0.091 0.000 1.255 29 N HN 0.478 nan 8.380 nan 0.000 0.485 30 P HA -0.148 nan 4.420 nan 0.000 0.213 30 P C 1.126 178.525 177.300 0.166 0.000 1.170 30 P CA 1.306 64.475 63.100 0.116 0.000 0.898 30 P CB -0.018 31.737 31.700 0.091 0.000 0.787 31 H N -0.294 118.822 119.070 0.077 0.000 2.321 31 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 31 H C 1.860 177.337 175.328 0.247 0.000 1.102 31 H CA 1.777 57.889 56.048 0.108 0.000 1.266 31 H CB -1.126 28.658 29.762 0.036 0.000 1.363 31 H HN -0.028 nan 8.280 nan 0.000 0.492 32 L N -0.942 120.287 121.223 0.009 0.000 2.131 32 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 32 L C 2.051 178.929 176.870 0.014 0.000 1.092 32 L CA 0.924 55.733 54.840 -0.051 0.000 0.759 32 L CB -0.314 41.766 42.059 0.035 0.000 0.903 32 L HN 0.288 nan 8.230 nan 0.000 0.435 33 L N -0.893 120.381 121.223 0.085 0.000 2.017 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 33 L C 2.147 179.104 176.870 0.145 0.000 1.073 33 L CA 2.128 57.034 54.840 0.110 0.000 0.745 33 L CB -1.136 40.999 42.059 0.127 0.000 0.894 33 L HN 0.549 nan 8.230 nan 0.000 0.432 34 W N 0.887 122.175 121.300 -0.021 0.000 2.315 34 W HA -0.253 4.407 4.660 -0.000 0.000 0.323 34 W C 2.441 178.957 176.519 -0.006 0.000 1.233 34 W CA 2.241 59.587 57.345 0.003 0.000 1.267 34 W CB -0.221 29.240 29.460 0.001 0.000 1.160 34 W HN 0.200 nan 8.180 nan 0.000 0.474 35 E N -0.270 119.977 120.200 0.079 0.000 2.114 35 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 35 E C 1.989 178.518 176.600 -0.119 0.000 1.008 35 E CA 2.433 58.748 56.400 -0.141 0.000 0.810 35 E CB -0.731 28.951 29.700 -0.031 0.000 0.739 35 E HN 0.320 nan 8.360 nan 0.000 0.456 36 V N 0.749 120.643 119.914 -0.034 0.000 2.379 36 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 36 V C 2.425 178.605 176.094 0.144 0.000 1.044 36 V CA 1.120 63.469 62.300 0.080 0.000 1.036 36 V CB -0.375 31.494 31.823 0.076 0.000 0.664 36 V HN 0.082 nan 8.190 nan 0.000 0.453 37 V N 0.308 120.239 119.914 0.029 0.000 2.358 37 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 37 V C 2.647 178.659 176.094 -0.137 0.000 1.047 37 V CA 2.278 64.593 62.300 0.025 0.000 1.035 37 V CB -0.759 31.136 31.823 0.120 0.000 0.658 37 V HN 0.534 nan 8.190 nan 0.000 0.452 38 R N -0.954 119.340 120.500 -0.343 0.000 2.103 38 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 38 R C 2.168 178.399 176.300 -0.116 0.000 1.142 38 R CA 2.611 58.474 56.100 -0.396 0.000 0.960 38 R CB -0.477 29.324 30.300 -0.833 0.000 0.858 38 R HN 0.661 nan 8.270 nan 0.000 0.439 39 W N 1.591 122.747 121.300 -0.241 0.000 2.418 39 W HA -0.091 4.569 4.660 -0.000 0.000 0.292 39 W C 1.827 178.151 176.519 -0.326 0.000 1.213 39 W CA 1.347 58.493 57.345 -0.331 0.000 1.283 39 W CB -0.056 29.172 29.460 -0.387 0.000 1.119 39 W HN 0.149 nan 8.180 nan 0.000 0.542 40 Q N 0.235 119.806 119.800 -0.381 0.000 2.170 40 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 40 Q C 2.146 177.810 176.000 -0.560 0.000 0.976 40 Q CA 1.594 57.017 55.803 -0.634 0.000 0.858 40 Q CB -0.487 28.075 28.738 -0.295 0.000 0.907 40 Q HN 0.415 nan 8.270 nan 0.000 0.433 41 L N -0.517 120.443 121.223 -0.437 0.000 2.446 41 L HA 0.069 4.409 4.340 -0.000 0.000 0.219 41 L C 2.170 178.854 176.870 -0.310 0.000 1.116 41 L CA 0.344 54.942 54.840 -0.404 0.000 0.844 41 L CB -0.220 41.609 42.059 -0.384 0.000 0.970 41 L HN 0.141 nan 8.230 nan 0.000 0.457 42 A N 1.229 123.890 122.820 -0.265 0.000 1.943 42 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 42 A C 2.234 179.715 177.584 -0.172 0.000 1.181 42 A CA 0.800 52.754 52.037 -0.138 0.000 0.653 42 A CB -0.135 18.937 19.000 0.119 0.000 0.833 42 A HN 0.418 nan 8.150 nan 0.000 0.451 43 K N 0.693 120.868 120.400 -0.375 0.000 2.283 43 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 43 K C 1.585 178.016 176.600 -0.281 0.000 1.048 43 K CA 1.356 57.419 56.287 -0.373 0.000 0.948 43 K CB -0.299 31.796 32.500 -0.674 0.000 0.742 43 K HN 0.549 nan 8.250 nan 0.000 0.458 44 R N 1.078 121.399 120.500 -0.299 0.000 2.320 44 R HA 0.153 4.493 4.340 -0.000 0.000 0.211 44 R C 0.034 176.232 176.300 -0.169 0.000 0.931 44 R CA -0.375 55.584 56.100 -0.234 0.000 1.071 44 R CB 0.012 30.155 30.300 -0.262 0.000 1.025 44 R HN 0.018 nan 8.270 nan 0.000 0.495 45 R N 1.392 121.803 120.500 -0.148 0.000 2.560 45 R HA 0.279 4.619 4.340 -0.000 0.000 0.270 45 R C -0.371 175.905 176.300 -0.040 0.000 1.074 45 R CA -0.532 55.489 56.100 -0.131 0.000 1.140 45 R CB 0.878 31.034 30.300 -0.241 0.000 1.073 45 R HN 0.155 nan 8.270 nan 0.000 0.527 46 R N 0.099 120.582 120.500 -0.028 0.000 2.460 46 R HA 0.224 4.564 4.340 -0.000 0.000 0.303 46 R C 1.088 177.439 176.300 0.085 0.000 0.968 46 R CA -0.411 55.701 56.100 0.020 0.000 0.889 46 R CB 1.390 31.687 30.300 -0.006 0.000 1.123 46 R HN 0.820 nan 8.270 nan 0.000 0.455 47 G N 0.281 109.149 108.800 0.113 0.000 2.484 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 47 G C 0.922 175.892 174.900 0.117 0.000 1.219 47 G CA 1.487 46.682 45.100 0.158 0.000 0.791 47 G HN 0.686 nan 8.290 nan 0.000 0.550 48 T N -1.057 113.533 114.554 0.061 0.000 10.821 48 T HA -0.310 4.040 4.350 -0.000 0.000 0.414 48 T C 0.919 175.642 174.700 0.038 0.000 1.476 48 T CA 2.064 64.188 62.100 0.039 0.000 2.451 48 T CB -1.406 67.479 68.868 0.027 0.000 2.897 48 T HN 1.341 nan 8.240 nan 0.000 1.057 49 A N 1.175 124.029 122.820 0.057 0.000 2.276 49 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 49 A C 0.322 177.933 177.584 0.045 0.000 1.235 49 A CA 0.625 52.691 52.037 0.048 0.000 0.867 49 A CB 0.848 19.884 19.000 0.059 0.000 1.137 49 A HN 0.980 nan 8.150 nan 0.000 0.527 50 S N 1.746 117.465 115.700 0.031 0.000 2.661 50 S HA 0.934 5.404 4.470 -0.000 0.000 0.285 50 S C -0.385 174.228 174.600 0.021 0.000 1.138 50 S CA 0.235 58.450 58.200 0.025 0.000 0.855 50 S CB 1.918 65.127 63.200 0.015 0.000 1.136 50 S HN 1.743 nan 8.310 nan 0.000 0.484 51 T N -0.602 113.963 114.554 0.018 0.000 2.853 51 T HA 0.566 4.916 4.350 -0.000 0.000 0.311 51 T C -1.725 172.978 174.700 0.004 0.000 1.307 51 T CA -1.072 61.036 62.100 0.015 0.000 1.019 51 T CB 1.280 70.162 68.868 0.024 0.000 1.264 51 T HN 0.680 nan 8.240 nan 0.000 0.497 52 K N 2.236 122.636 120.400 -0.001 0.000 2.263 52 K HA 0.490 4.810 4.320 -0.000 0.000 0.272 52 K C 0.838 177.428 176.600 -0.015 0.000 1.033 52 K CA -0.689 55.590 56.287 -0.012 0.000 0.884 52 K CB 1.461 33.949 32.500 -0.021 0.000 1.107 52 K HN 0.879 nan 8.250 nan 0.000 0.460 53 T N -0.012 114.526 114.554 -0.027 0.000 2.724 53 T HA -0.054 4.296 4.350 -0.000 0.000 0.324 53 T C 1.352 176.032 174.700 -0.033 0.000 1.071 53 T CA -0.135 61.938 62.100 -0.044 0.000 1.061 53 T CB 0.589 69.421 68.868 -0.059 0.000 0.990 53 T HN 0.794 nan 8.240 nan 0.000 0.543 54 R N 0.532 121.009 120.500 -0.038 0.000 2.355 54 R HA 0.018 4.358 4.340 -0.000 0.000 0.219 54 R C 1.931 178.216 176.300 -0.026 0.000 1.107 54 R CA 1.334 57.422 56.100 -0.021 0.000 1.021 54 R CB -0.964 29.317 30.300 -0.033 0.000 0.852 54 R HN 0.725 nan 8.270 nan 0.000 0.475 55 G N 1.168 109.947 108.800 -0.036 0.000 2.437 55 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 55 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 55 G C 0.925 175.800 174.900 -0.042 0.000 1.174 55 G CA 0.018 45.095 45.100 -0.037 0.000 0.811 55 G HN 0.317 nan 8.290 nan 0.000 0.537 56 E N -0.168 120.007 120.200 -0.042 0.000 2.358 56 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 56 E C 1.168 177.724 176.600 -0.073 0.000 1.010 56 E CA -0.308 56.062 56.400 -0.050 0.000 0.856 56 E CB 0.256 29.932 29.700 -0.039 0.000 0.795 56 E HN 0.211 nan 8.360 nan 0.000 0.504 57 V N 0.206 120.078 119.914 -0.069 0.000 3.051 57 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 57 V C 1.195 177.149 176.094 -0.234 0.000 1.083 57 V CA 0.549 62.776 62.300 -0.122 0.000 1.104 57 V CB 1.449 33.261 31.823 -0.019 0.000 1.027 57 V HN 0.257 nan 8.190 nan 0.000 0.483 58 A N 4.182 126.709 122.820 -0.488 0.000 1.897 58 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 58 A C 0.761 178.094 177.584 -0.417 0.000 1.181 58 A CA 0.654 52.406 52.037 -0.476 0.000 0.620 58 A CB -0.675 18.022 19.000 -0.505 0.000 0.821 58 A HN 0.844 nan 8.150 nan 0.000 0.443 59 Y N 1.056 121.313 120.300 -0.071 0.000 2.890 59 Y HA 0.156 4.706 4.550 -0.000 0.000 0.341 59 Y C 1.418 177.264 175.900 -0.091 0.000 1.269 59 Y CA 0.405 58.452 58.100 -0.088 0.000 1.517 59 Y CB 0.096 38.479 38.460 -0.127 0.000 1.314 59 Y HN 0.205 nan 8.280 nan 0.000 0.622 60 S N 1.071 116.813 115.700 0.070 0.000 2.560 60 S HA 0.071 4.541 4.470 -0.000 0.000 0.276 60 S C 1.408 175.997 174.600 -0.018 0.000 1.350 60 S CA -0.108 58.096 58.200 0.007 0.000 1.024 60 S CB 0.346 63.545 63.200 -0.002 0.000 0.864 60 S HN 0.952 nan 8.310 nan 0.000 0.536 61 G N 2.023 110.802 108.800 -0.037 0.000 2.985 61 G HA2 0.035 3.995 3.960 -0.000 0.000 0.209 61 G HA3 0.035 3.995 3.960 -0.000 0.000 0.209 61 G C 0.606 175.462 174.900 -0.074 0.000 1.165 61 G CA -0.385 44.680 45.100 -0.059 0.000 0.776 61 G HN 0.791 nan 8.290 nan 0.000 0.541 62 R N 1.421 121.883 120.500 -0.063 0.000 2.501 62 R HA -0.034 4.306 4.340 -0.000 0.000 0.319 62 R C 0.485 176.725 176.300 -0.100 0.000 0.913 62 R CA -0.065 55.999 56.100 -0.061 0.000 1.104 62 R CB 0.175 30.452 30.300 -0.040 0.000 0.901 62 R HN 0.212 nan 8.270 nan 0.000 0.407 63 K N 4.906 125.254 120.400 -0.086 0.000 2.437 63 K HA -0.118 4.202 4.320 -0.000 0.000 0.277 63 K C 1.194 177.705 176.600 -0.148 0.000 1.073 63 K CA -0.284 55.933 56.287 -0.117 0.000 1.105 63 K CB 0.386 32.845 32.500 -0.069 0.000 0.881 63 K HN 0.529 nan 8.250 nan 0.000 0.475 64 I N 5.390 125.784 120.570 -0.293 0.000 2.208 64 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 64 I C 0.123 176.082 176.117 -0.264 0.000 1.097 64 I CA 1.015 62.088 61.300 -0.378 0.000 1.363 64 I CB -0.271 37.398 38.000 -0.551 0.000 1.051 64 I HN 0.634 nan 8.210 nan 0.000 0.413 65 W N -1.282 120.055 121.300 0.061 0.000 3.083 65 W HA 0.327 4.987 4.660 -0.000 0.000 0.333 65 W C -1.562 174.972 176.519 0.024 0.000 1.217 65 W CA -1.838 55.533 57.345 0.042 0.000 1.170 65 W CB -0.794 28.698 29.460 0.052 0.000 1.437 65 W HN -0.308 nan 8.180 nan 0.000 0.557 66 P HA -0.332 nan 4.420 nan 0.000 0.230 66 P C 0.689 178.041 177.300 0.086 0.000 1.150 66 P CA 3.489 66.668 63.100 0.133 0.000 0.933 66 P CB -0.003 31.767 31.700 0.115 0.000 0.785 67 Q N -1.716 118.169 119.800 0.141 0.000 2.454 67 Q HA -0.244 4.096 4.340 -0.000 0.000 0.307 67 Q C -1.110 174.850 176.000 -0.067 0.000 1.430 67 Q CA 1.235 57.077 55.803 0.065 0.000 0.786 67 Q CB -2.357 26.395 28.738 0.023 0.000 1.115 67 Q HN 0.521 nan 8.270 nan 0.000 0.389 68 K N -1.326 118.993 120.400 -0.135 0.000 2.768 68 K HA 0.298 4.618 4.320 -0.000 0.000 0.288 68 K C -0.323 176.027 176.600 -0.415 0.000 1.128 68 K CA -0.386 55.614 56.287 -0.479 0.000 0.987 68 K CB -0.357 31.694 32.500 -0.748 0.000 1.377 68 K HN 0.415 nan 8.250 nan 0.000 0.409 69 H N -0.950 118.134 119.070 0.024 0.000 3.612 69 H HA -0.288 4.268 4.556 -0.000 0.000 0.212 69 H C 1.218 176.544 175.328 -0.005 0.000 1.041 69 H CA 1.669 57.722 56.048 0.008 0.000 1.205 69 H CB -1.233 28.536 29.762 0.010 0.000 1.159 69 H HN 0.870 nan 8.280 nan 0.000 0.323 70 T N -0.684 113.901 114.554 0.051 0.000 2.896 70 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 70 T C 2.023 176.690 174.700 -0.054 0.000 1.050 70 T CA 1.837 63.926 62.100 -0.018 0.000 1.140 70 T CB -0.451 68.392 68.868 -0.042 0.000 0.877 70 T HN 1.092 nan 8.240 nan 0.000 0.457 71 G N 1.672 110.459 108.800 -0.021 0.000 2.160 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 71 G C 0.205 175.068 174.900 -0.063 0.000 1.008 71 G CA 0.241 45.326 45.100 -0.025 0.000 0.724 71 G HN 0.584 nan 8.290 nan 0.000 0.514 72 R N -0.230 120.213 120.500 -0.095 0.000 2.700 72 R HA 0.774 5.114 4.340 -0.000 0.000 0.253 72 R C 0.680 177.049 176.300 0.114 0.000 1.091 72 R CA -0.029 56.009 56.100 -0.103 0.000 1.104 72 R CB 0.897 30.845 30.300 -0.587 0.000 1.202 72 R HN 0.619 nan 8.270 nan 0.000 0.532 73 A N 2.053 124.982 122.820 0.182 0.000 2.450 73 A HA 0.124 4.444 4.320 -0.000 0.000 0.255 73 A C 0.543 178.091 177.584 -0.060 0.000 1.096 73 A CA -0.187 51.870 52.037 0.033 0.000 0.778 73 A CB 0.087 19.040 19.000 -0.077 0.000 1.031 73 A HN 0.704 nan 8.150 nan 0.000 0.494 74 R N 2.857 123.283 120.500 -0.124 0.000 2.566 74 R HA 0.039 4.379 4.340 -0.000 0.000 0.273 74 R C -1.251 174.808 176.300 -0.402 0.000 0.981 74 R CA 0.866 56.884 56.100 -0.137 0.000 1.091 74 R CB -0.004 30.244 30.300 -0.086 0.000 0.924 74 R HN 0.779 nan 8.270 nan 0.000 0.411 75 H N 0.948 119.939 119.070 -0.133 0.000 3.012 75 H HA 0.358 4.914 4.556 -0.000 0.000 0.367 75 H C 0.038 175.217 175.328 -0.248 0.000 1.211 75 H CA -0.066 55.835 56.048 -0.244 0.000 1.139 75 H CB 1.953 31.387 29.762 -0.546 0.000 1.838 75 H HN 0.808 nan 8.280 nan 0.000 0.550 76 G N 0.474 109.267 108.800 -0.012 0.000 3.387 76 G HA2 0.133 4.093 3.960 -0.000 0.000 0.195 76 G HA3 0.133 4.093 3.960 -0.000 0.000 0.195 76 G C -0.264 174.488 174.900 -0.247 0.000 1.853 76 G CA -0.234 44.800 45.100 -0.111 0.000 0.879 76 G HN 0.661 nan 8.290 nan 0.000 0.651 77 D N -0.168 120.069 120.400 -0.273 0.000 2.268 77 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 77 D C 1.360 177.233 176.300 -0.711 0.000 1.008 77 D CA -0.673 53.092 54.000 -0.393 0.000 0.939 77 D CB 2.193 42.854 40.800 -0.231 0.000 1.170 77 D HN 0.292 nan 8.370 nan 0.000 0.468 78 I N 0.427 120.469 120.570 -0.881 0.000 2.567 78 I HA -0.083 4.087 4.170 -0.000 0.000 0.257 78 I C 2.492 178.148 176.117 -0.769 0.000 1.184 78 I CA 1.076 61.586 61.300 -1.318 0.000 1.451 78 I CB -0.553 36.843 38.000 -1.006 0.000 1.089 78 I HN 0.592 nan 8.210 nan 0.000 0.441 79 G N 1.399 109.996 108.800 -0.338 0.000 2.475 79 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 79 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 79 G C 1.007 175.865 174.900 -0.070 0.000 1.125 79 G CA 0.550 45.616 45.100 -0.057 0.000 0.755 79 G HN 0.540 nan 8.290 nan 0.000 0.565 80 A N 0.802 123.547 122.820 -0.125 0.000 2.531 80 A HA 0.422 4.742 4.320 -0.000 0.000 0.236 80 A C -0.532 177.110 177.584 0.096 0.000 1.062 80 A CA -0.459 51.582 52.037 0.007 0.000 0.760 80 A CB 0.537 19.573 19.000 0.060 0.000 0.995 80 A HN 0.156 nan 8.150 nan 0.000 0.501 81 P HA -0.155 nan 4.420 nan 0.000 0.225 81 P C 1.352 178.695 177.300 0.072 0.000 1.148 81 P CA 1.139 64.272 63.100 0.056 0.000 0.779 81 P CB -0.228 31.479 31.700 0.011 0.000 0.780 82 I N -5.449 115.173 120.570 0.086 0.000 2.493 82 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 82 I C 0.586 176.649 176.117 -0.090 0.000 1.160 82 I CA 0.807 62.106 61.300 -0.001 0.000 1.445 82 I CB -1.117 36.867 38.000 -0.026 0.000 1.086 82 I HN -0.273 nan 8.210 nan 0.000 0.433 83 F N 1.950 121.834 119.950 -0.110 0.000 2.529 83 F HA 0.236 4.763 4.527 -0.000 0.000 0.365 83 F C 0.682 176.426 175.800 -0.093 0.000 1.102 83 F CA 0.091 58.007 58.000 -0.141 0.000 1.271 83 F CB 0.598 39.464 39.000 -0.225 0.000 1.120 83 F HN -0.235 nan 8.300 nan 0.000 0.579 84 V N 4.008 123.953 119.914 0.052 0.000 3.051 84 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 84 V C 1.065 177.195 176.094 0.060 0.000 1.083 84 V CA 1.003 63.328 62.300 0.043 0.000 1.104 84 V CB 0.906 32.740 31.823 0.017 0.000 1.027 84 V HN 1.018 nan 8.190 nan 0.000 0.483 85 G N 3.798 112.637 108.800 0.065 0.000 2.480 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 85 G C 0.865 175.855 174.900 0.151 0.000 1.073 85 G CA 0.674 45.835 45.100 0.103 0.000 0.643 85 G HN 1.768 nan 8.290 nan 0.000 0.525 86 G N 0.605 109.457 108.800 0.086 0.000 2.846 86 G HA2 0.507 4.467 3.960 -0.000 0.000 0.257 86 G HA3 0.507 4.467 3.960 -0.000 0.000 0.257 86 G C 1.004 175.975 174.900 0.119 0.000 1.253 86 G CA 0.497 45.658 45.100 0.103 0.000 0.918 86 G HN 1.451 nan 8.290 nan 0.000 0.597 87 G N -1.914 106.939 108.800 0.089 0.000 2.554 87 G HA2 0.396 4.356 3.960 -0.000 0.000 0.238 87 G HA3 0.396 4.356 3.960 -0.000 0.000 0.238 87 G C 0.060 174.973 174.900 0.021 0.000 1.259 87 G CA -0.232 44.894 45.100 0.044 0.000 0.843 87 G HN 0.711 nan 8.290 nan 0.000 0.582 88 V N 1.469 121.387 119.914 0.007 0.000 2.834 88 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 88 V C 1.096 177.164 176.094 -0.044 0.000 1.066 88 V CA -0.369 61.931 62.300 -0.000 0.000 1.052 88 V CB 1.517 33.347 31.823 0.011 0.000 1.021 88 V HN 0.551 nan 8.190 nan 0.000 0.480 89 V N 4.684 124.567 119.914 -0.051 0.000 3.966 89 V HA 0.123 4.243 4.120 -0.000 0.000 0.135 89 V C 0.765 176.758 176.094 -0.168 0.000 1.181 89 V CA 0.200 62.397 62.300 -0.172 0.000 1.361 89 V CB -0.305 31.440 31.823 -0.129 0.000 1.132 89 V HN 0.759 nan 8.190 nan 0.000 0.390 90 F N 1.938 121.898 119.950 0.017 0.000 2.763 90 F HA 0.326 4.853 4.527 -0.000 0.000 0.309 90 F C 1.354 177.163 175.800 0.016 0.000 1.267 90 F CA -0.022 57.986 58.000 0.014 0.000 1.417 90 F CB -1.349 37.659 39.000 0.013 0.000 1.223 90 F HN 0.353 nan 8.300 nan 0.000 0.539 91 G N 1.732 110.606 108.800 0.124 0.000 2.554 91 G HA2 0.212 4.172 3.960 -0.000 0.000 0.238 91 G HA3 0.212 4.172 3.960 -0.000 0.000 0.238 91 G C -2.309 172.645 174.900 0.089 0.000 1.259 91 G CA -1.039 44.116 45.100 0.092 0.000 0.843 91 G HN 0.062 nan 8.290 nan 0.000 0.582 92 P HA 0.177 nan 4.420 nan 0.000 0.271 92 P C -0.460 176.868 177.300 0.048 0.000 1.226 92 P CA -0.098 63.043 63.100 0.067 0.000 0.765 92 P CB 1.199 32.943 31.700 0.073 0.000 0.835 93 K N 4.339 124.761 120.400 0.038 0.000 2.098 93 K HA 0.451 4.771 4.320 -0.000 0.000 0.244 93 K C -1.951 174.660 176.600 0.018 0.000 1.014 93 K CA -2.214 54.086 56.287 0.022 0.000 0.917 93 K CB -0.360 32.148 32.500 0.013 0.000 1.072 93 K HN 0.385 nan 8.250 nan 0.000 0.477 94 P HA 0.231 nan 4.420 nan 0.000 0.274 94 P C -0.635 176.655 177.300 -0.016 0.000 1.237 94 P CA -0.235 62.876 63.100 0.018 0.000 0.793 94 P CB 0.753 32.462 31.700 0.015 0.000 0.977 95 R N -1.196 119.285 120.500 -0.033 0.000 2.728 95 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 95 R C -1.678 174.540 176.300 -0.136 0.000 1.032 95 R CA -0.910 55.118 56.100 -0.121 0.000 0.866 95 R CB 0.048 30.209 30.300 -0.230 0.000 1.263 95 R HN 0.141 nan 8.270 nan 0.000 0.475 96 D N 0.562 120.878 120.400 -0.139 0.000 2.313 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 96 D C -0.479 175.760 176.300 -0.102 0.000 1.142 96 D CA -0.262 53.701 54.000 -0.062 0.000 0.847 96 D CB 0.665 41.452 40.800 -0.021 0.000 1.082 96 D HN 0.544 nan 8.370 nan 0.000 0.480 97 Y N 1.410 121.722 120.300 0.019 0.000 2.500 97 Y HA 0.043 4.593 4.550 -0.000 0.000 0.270 97 Y C 1.560 177.522 175.900 0.103 0.000 1.134 97 Y CA 0.018 58.147 58.100 0.048 0.000 1.293 97 Y CB 0.070 38.538 38.460 0.014 0.000 1.063 97 Y HN 0.348 nan 8.280 nan 0.000 0.534 98 S N 0.990 116.791 115.700 0.170 0.000 2.566 98 S HA 0.120 4.590 4.470 -0.000 0.000 0.280 98 S C -0.688 174.069 174.600 0.261 0.000 1.343 98 S CA -0.190 58.065 58.200 0.091 0.000 1.036 98 S CB 0.027 63.239 63.200 0.020 0.000 0.866 98 S HN 0.319 nan 8.310 nan 0.000 0.526 99 Y N -1.617 118.783 120.300 0.165 0.000 2.581 99 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 99 Y C -0.551 175.533 175.900 0.307 0.000 1.108 99 Y CA -1.108 57.105 58.100 0.189 0.000 1.033 99 Y CB 0.532 39.090 38.460 0.162 0.000 1.318 99 Y HN 0.600 nan 8.280 nan 0.000 0.459 100 T N 2.516 117.235 114.554 0.275 0.000 2.997 100 T HA 0.309 4.659 4.350 -0.000 0.000 0.311 100 T C -0.288 174.400 174.700 -0.021 0.000 1.079 100 T CA -0.440 61.745 62.100 0.142 0.000 0.982 100 T CB -0.028 68.893 68.868 0.088 0.000 1.032 100 T HN 0.658 nan 8.240 nan 0.000 0.581 101 L N 5.155 126.150 121.223 -0.379 0.000 2.584 101 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 101 L C -2.194 174.402 176.870 -0.457 0.000 1.195 101 L CA -1.860 52.593 54.840 -0.646 0.000 0.920 101 L CB -0.233 40.813 42.059 -1.687 0.000 1.173 101 L HN 0.318 nan 8.230 nan 0.000 0.489 102 P HA -0.025 nan 4.420 nan 0.000 0.261 102 P C 0.198 177.365 177.300 -0.220 0.000 1.173 102 P CA 0.236 63.232 63.100 -0.173 0.000 0.760 102 P CB 0.404 32.037 31.700 -0.112 0.000 0.783 103 K N 2.802 123.102 120.400 -0.167 0.000 2.059 103 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 103 K C 1.715 178.232 176.600 -0.139 0.000 1.050 103 K CA 1.900 58.096 56.287 -0.152 0.000 0.927 103 K CB -0.221 32.223 32.500 -0.094 0.000 0.714 103 K HN 0.374 nan 8.250 nan 0.000 0.447 104 K N 0.435 120.771 120.400 -0.107 0.000 2.074 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 104 K C 2.022 178.565 176.600 -0.095 0.000 1.048 104 K CA 1.528 57.763 56.287 -0.087 0.000 0.926 104 K CB -0.165 32.297 32.500 -0.063 0.000 0.713 104 K HN -0.035 nan 8.250 nan 0.000 0.444 105 V N 1.835 121.678 119.914 -0.119 0.000 2.343 105 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 105 V C 2.205 178.211 176.094 -0.148 0.000 1.051 105 V CA 1.686 63.913 62.300 -0.123 0.000 1.036 105 V CB -0.553 31.182 31.823 -0.147 0.000 0.654 105 V HN 0.325 nan 8.190 nan 0.000 0.451 106 R N 0.413 120.778 120.500 -0.225 0.000 2.091 106 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 106 R C 2.264 178.513 176.300 -0.086 0.000 1.136 106 R CA 1.444 57.429 56.100 -0.193 0.000 0.959 106 R CB -0.626 29.523 30.300 -0.250 0.000 0.856 106 R HN 0.361 nan 8.270 nan 0.000 0.437 107 K N 1.295 121.640 120.400 -0.093 0.000 1.985 107 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 107 K C 2.074 178.638 176.600 -0.059 0.000 1.047 107 K CA 1.329 57.566 56.287 -0.082 0.000 0.932 107 K CB -0.178 32.264 32.500 -0.097 0.000 0.716 107 K HN -0.018 nan 8.250 nan 0.000 0.439 108 K N -0.367 120.003 120.400 -0.051 0.000 2.071 108 K HA -0.202 4.118 4.320 -0.000 0.000 0.217 108 K C 2.179 178.782 176.600 0.005 0.000 1.054 108 K CA 2.032 58.305 56.287 -0.023 0.000 0.937 108 K CB -1.086 31.403 32.500 -0.018 0.000 0.719 108 K HN 0.415 nan 8.250 nan 0.000 0.454 109 G N 1.542 110.345 108.800 0.005 0.000 2.440 109 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 109 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 109 G C 1.614 176.556 174.900 0.071 0.000 1.154 109 G CA 0.682 45.805 45.100 0.038 0.000 0.767 109 G HN 0.184 nan 8.290 nan 0.000 0.552 110 L N 1.441 122.705 121.223 0.069 0.000 1.989 110 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 110 L C 3.188 180.184 176.870 0.209 0.000 1.071 110 L CA 2.200 57.120 54.840 0.134 0.000 0.749 110 L CB -1.014 41.101 42.059 0.094 0.000 0.890 110 L HN 0.275 nan 8.230 nan 0.000 0.431 111 A N -0.475 122.423 122.820 0.130 0.000 1.852 111 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 111 A C 2.281 179.964 177.584 0.166 0.000 1.215 111 A CA 2.776 54.919 52.037 0.176 0.000 0.641 111 A CB -0.806 18.220 19.000 0.044 0.000 0.838 111 A HN 0.544 nan 8.150 nan 0.000 0.450 112 M N -0.695 118.963 119.600 0.097 0.000 2.144 112 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 112 M C 2.493 178.845 176.300 0.085 0.000 1.067 112 M CA 1.517 56.864 55.300 0.079 0.000 1.095 112 M CB -0.711 31.926 32.600 0.062 0.000 1.365 112 M HN 0.561 nan 8.290 nan 0.000 0.406 113 A N 0.244 123.122 122.820 0.098 0.000 1.828 113 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 113 A C 2.262 179.890 177.584 0.073 0.000 1.203 113 A CA 1.767 53.855 52.037 0.086 0.000 0.614 113 A CB -1.182 17.874 19.000 0.093 0.000 0.844 113 A HN 0.248 nan 8.150 nan 0.000 0.445 114 V N 0.066 120.032 119.914 0.087 0.000 2.317 114 V HA -0.339 3.781 4.120 -0.000 0.000 0.251 114 V C 3.038 179.157 176.094 0.042 0.000 1.065 114 V CA 2.248 64.555 62.300 0.012 0.000 1.049 114 V CB -1.263 30.476 31.823 -0.140 0.000 0.651 114 V HN 0.672 nan 8.190 nan 0.000 0.450 115 A N 0.047 122.922 122.820 0.091 0.000 1.849 115 A HA -0.368 3.952 4.320 -0.000 0.000 0.217 115 A C 2.050 179.662 177.584 0.048 0.000 1.202 115 A CA 2.532 54.612 52.037 0.072 0.000 0.629 115 A CB -1.041 18.000 19.000 0.069 0.000 0.834 115 A HN 0.665 nan 8.150 nan 0.000 0.447 116 D N -1.326 119.103 120.400 0.049 0.000 2.133 116 D HA -0.244 4.396 4.640 -0.000 0.000 0.192 116 D C 2.083 178.404 176.300 0.034 0.000 1.001 116 D CA 1.891 55.916 54.000 0.041 0.000 0.844 116 D CB -0.067 40.761 40.800 0.046 0.000 0.944 116 D HN 0.273 nan 8.370 nan 0.000 0.447 117 R N -0.152 120.367 120.500 0.032 0.000 2.148 117 R HA 0.128 4.468 4.340 -0.000 0.000 0.227 117 R C 1.906 178.219 176.300 0.022 0.000 1.103 117 R CA 1.263 57.378 56.100 0.025 0.000 0.983 117 R CB -0.660 29.652 30.300 0.021 0.000 0.874 117 R HN 0.292 nan 8.270 nan 0.000 0.451 118 A N 0.302 123.136 122.820 0.024 0.000 1.832 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 118 A C 2.108 179.706 177.584 0.024 0.000 1.200 118 A CA 1.444 53.495 52.037 0.023 0.000 0.610 118 A CB -0.670 18.351 19.000 0.035 0.000 0.842 118 A HN 0.355 nan 8.150 nan 0.000 0.444 119 R N 0.040 120.556 120.500 0.027 0.000 2.174 119 R HA -0.238 4.102 4.340 -0.000 0.000 0.253 119 R C 1.942 178.257 176.300 0.025 0.000 1.165 119 R CA 2.071 58.188 56.100 0.028 0.000 0.984 119 R CB -0.338 29.979 30.300 0.028 0.000 0.873 119 R HN 0.737 nan 8.270 nan 0.000 0.456 120 E N -1.797 118.417 120.200 0.023 0.000 2.017 120 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 120 E C 1.303 177.913 176.600 0.016 0.000 0.997 120 E CA 1.304 57.716 56.400 0.020 0.000 0.804 120 E CB 0.027 29.739 29.700 0.021 0.000 0.757 120 E HN 0.678 nan 8.360 nan 0.000 0.448 121 G N -0.472 108.337 108.800 0.015 0.000 3.246 121 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 121 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 121 G C 0.915 175.819 174.900 0.007 0.000 0.978 121 G CA -0.019 45.086 45.100 0.009 0.000 0.825 121 G HN -0.063 nan 8.290 nan 0.000 0.546 122 K N 0.341 120.750 120.400 0.015 0.000 2.365 122 K HA 0.204 4.524 4.320 -0.000 0.000 0.199 122 K C 1.169 177.784 176.600 0.024 0.000 1.045 122 K CA 0.098 56.398 56.287 0.022 0.000 0.962 122 K CB -0.338 32.181 32.500 0.031 0.000 0.759 122 K HN 0.558 nan 8.250 nan 0.000 0.469 123 L N 2.084 123.315 121.223 0.014 0.000 2.462 123 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 123 L C -0.561 176.302 176.870 -0.012 0.000 1.166 123 L CA -0.224 54.619 54.840 0.005 0.000 0.880 123 L CB 0.091 42.148 42.059 -0.004 0.000 1.142 123 L HN 0.043 nan 8.230 nan 0.000 0.473 124 L N 6.683 127.904 121.223 -0.003 0.000 2.446 124 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 124 L C -1.308 175.546 176.870 -0.027 0.000 0.975 124 L CA -0.445 54.382 54.840 -0.022 0.000 0.848 124 L CB 1.387 43.450 42.059 0.007 0.000 1.225 124 L HN 0.560 nan 8.230 nan 0.000 0.410 125 L N 5.632 126.793 121.223 -0.103 0.000 2.397 125 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 125 L C 0.479 177.300 176.870 -0.081 0.000 1.148 125 L CA -0.635 54.139 54.840 -0.110 0.000 0.825 125 L CB 1.056 42.959 42.059 -0.258 0.000 1.117 125 L HN 0.631 nan 8.230 nan 0.000 0.456 126 V N -0.484 119.395 119.914 -0.059 0.000 3.119 126 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 126 V C -0.286 175.738 176.094 -0.118 0.000 1.304 126 V CA -0.251 61.994 62.300 -0.091 0.000 1.057 126 V CB 2.257 34.036 31.823 -0.073 0.000 1.150 126 V HN 0.800 nan 8.190 nan 0.000 0.474 127 E N -0.108 119.996 120.200 -0.160 0.000 2.628 127 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 127 E C 1.109 177.685 176.600 -0.040 0.000 1.118 127 E CA 0.670 57.022 56.400 -0.081 0.000 1.989 127 E CB -0.555 29.132 29.700 -0.021 0.000 2.738 127 E HN 1.375 nan 8.360 nan 0.000 1.053 128 A N 2.038 124.875 122.820 0.028 0.000 3.078 128 A HA 0.062 4.382 4.320 -0.000 0.000 0.258 128 A C -0.328 177.514 177.584 0.429 0.000 1.971 128 A CA 0.023 52.153 52.037 0.154 0.000 1.524 128 A CB -1.843 17.206 19.000 0.082 0.000 0.871 128 A HN 0.151 nan 8.150 nan 0.000 0.609 129 F N 0.932 121.073 119.950 0.318 0.000 2.677 129 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 129 F C 1.618 177.492 175.800 0.124 0.000 1.266 129 F CA -0.415 57.653 58.000 0.113 0.000 1.262 129 F CB -0.634 38.302 39.000 -0.107 0.000 1.684 129 F HN 0.533 nan 8.300 nan 0.000 0.671 130 A N 1.854 124.997 122.820 0.538 0.000 2.172 130 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 130 A C 2.090 179.834 177.584 0.266 0.000 1.154 130 A CA 0.831 53.081 52.037 0.355 0.000 0.701 130 A CB -0.816 18.390 19.000 0.343 0.000 0.789 130 A HN 0.579 nan 8.150 nan 0.000 0.465 131 G N 0.790 109.734 108.800 0.240 0.000 2.909 131 G HA2 0.293 4.253 3.960 -0.000 0.000 0.269 131 G HA3 0.293 4.253 3.960 -0.000 0.000 0.269 131 G C 1.060 175.975 174.900 0.025 0.000 0.726 131 G CA 0.356 45.522 45.100 0.109 0.000 2.082 131 G HN 0.673 nan 8.290 nan 0.000 0.588 132 V N 0.564 120.513 119.914 0.058 0.000 2.227 132 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 132 V C 1.088 177.172 176.094 -0.016 0.000 1.046 132 V CA 1.200 63.517 62.300 0.028 0.000 1.015 132 V CB -0.800 31.047 31.823 0.039 0.000 0.648 132 V HN 0.419 nan 8.190 nan 0.000 0.460 133 N N 0.733 119.426 118.700 -0.011 0.000 2.477 133 N HA 0.483 5.223 4.740 -0.000 0.000 0.284 133 N C 0.327 175.808 175.510 -0.047 0.000 1.182 133 N CA 0.261 53.292 53.050 -0.031 0.000 0.949 133 N CB 1.047 39.525 38.487 -0.015 0.000 1.204 133 N HN 0.639 nan 8.380 nan 0.000 0.526 134 G N 0.447 109.208 108.800 -0.065 0.000 2.687 134 G HA2 0.130 4.090 3.960 -0.000 0.000 0.288 134 G HA3 0.130 4.090 3.960 -0.000 0.000 0.288 134 G C -0.003 174.867 174.900 -0.050 0.000 0.713 134 G CA 0.514 45.566 45.100 -0.081 0.000 2.023 134 G HN 0.289 nan 8.290 nan 0.000 0.529 135 K N 1.695 122.077 120.400 -0.029 0.000 2.687 135 K HA 0.313 4.633 4.320 -0.000 0.000 0.249 135 K C 1.392 178.012 176.600 0.033 0.000 0.994 135 K CA -0.448 55.839 56.287 0.001 0.000 0.913 135 K CB 0.599 33.108 32.500 0.015 0.000 1.202 135 K HN 0.204 nan 8.250 nan 0.000 0.460 136 T N 1.446 116.015 114.554 0.026 0.000 2.653 136 T HA -0.313 4.037 4.350 -0.000 0.000 0.267 136 T C 1.595 176.380 174.700 0.143 0.000 1.037 136 T CA 1.702 63.847 62.100 0.075 0.000 1.159 136 T CB -0.128 68.772 68.868 0.053 0.000 0.859 136 T HN 0.554 nan 8.240 nan 0.000 0.449 137 K N 0.906 121.368 120.400 0.103 0.000 2.113 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 137 K C 2.441 179.116 176.600 0.125 0.000 1.047 137 K CA 1.592 57.944 56.287 0.108 0.000 0.928 137 K CB -0.081 32.464 32.500 0.075 0.000 0.716 137 K HN 0.556 nan 8.250 nan 0.000 0.446 138 E N -0.312 119.961 120.200 0.123 0.000 2.017 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 138 E C 1.855 178.577 176.600 0.203 0.000 0.997 138 E CA 1.449 57.934 56.400 0.140 0.000 0.804 138 E CB -0.303 29.463 29.700 0.109 0.000 0.757 138 E HN 0.307 nan 8.360 nan 0.000 0.448 139 F N 1.526 121.516 119.950 0.067 0.000 2.202 139 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 139 F C 2.066 178.012 175.800 0.243 0.000 1.082 139 F CA 0.778 58.831 58.000 0.088 0.000 1.313 139 F CB -0.054 38.893 39.000 -0.088 0.000 1.024 139 F HN -0.036 nan 8.300 nan 0.000 0.495 140 L N 0.552 121.899 121.223 0.207 0.000 2.017 140 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 140 L C 2.609 179.545 176.870 0.111 0.000 1.073 140 L CA 2.039 56.990 54.840 0.185 0.000 0.745 140 L CB -1.351 40.834 42.059 0.210 0.000 0.894 140 L HN 0.191 nan 8.230 nan 0.000 0.432 141 A N -1.424 121.467 122.820 0.118 0.000 1.858 141 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 141 A C 2.190 179.831 177.584 0.096 0.000 1.190 141 A CA 1.770 53.864 52.037 0.095 0.000 0.617 141 A CB -1.584 17.479 19.000 0.105 0.000 0.827 141 A HN 0.706 nan 8.150 nan 0.000 0.443 142 W N 0.712 121.966 121.300 -0.078 0.000 2.342 142 W HA -0.175 4.485 4.660 -0.000 0.000 0.297 142 W C 2.366 178.785 176.519 -0.166 0.000 1.213 142 W CA 2.360 59.655 57.345 -0.084 0.000 1.251 142 W CB -0.054 29.392 29.460 -0.023 0.000 1.136 142 W HN 0.382 nan 8.180 nan 0.000 0.526 143 A N 0.471 123.374 122.820 0.138 0.000 1.902 143 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 143 A C 1.973 179.514 177.584 -0.072 0.000 1.181 143 A CA 2.016 54.078 52.037 0.041 0.000 0.623 143 A CB -0.995 18.018 19.000 0.021 0.000 0.818 143 A HN 0.396 nan 8.150 nan 0.000 0.443 144 K N 0.120 120.491 120.400 -0.048 0.000 1.971 144 K HA -0.171 4.149 4.320 -0.000 0.000 0.221 144 K C 0.966 177.478 176.600 -0.147 0.000 1.050 144 K CA 1.765 58.008 56.287 -0.073 0.000 0.967 144 K CB -0.287 32.191 32.500 -0.038 0.000 0.733 144 K HN 0.526 nan 8.250 nan 0.000 0.445 145 E N -0.421 119.672 120.200 -0.177 0.000 2.506 145 E HA -0.060 4.290 4.350 -0.000 0.000 0.210 145 E C 0.017 176.396 176.600 -0.369 0.000 1.325 145 E CA 0.076 56.341 56.400 -0.224 0.000 1.273 145 E CB 0.183 29.771 29.700 -0.186 0.000 1.276 145 E HN 0.396 nan 8.360 nan 0.000 0.442 146 A N -0.618 121.972 122.820 -0.383 0.000 2.664 146 A HA 0.411 4.731 4.320 -0.000 0.000 0.222 146 A C 1.274 178.700 177.584 -0.264 0.000 1.320 146 A CA 0.237 51.982 52.037 -0.487 0.000 1.029 146 A CB 0.556 18.981 19.000 -0.958 0.000 1.318 146 A HN 0.308 nan 8.150 nan 0.000 0.589 147 G N -0.023 108.671 108.800 -0.177 0.000 2.142 147 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.225 147 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.225 147 G C -0.042 174.822 174.900 -0.060 0.000 1.015 147 G CA 0.213 45.248 45.100 -0.108 0.000 0.716 147 G HN 0.665 nan 8.290 nan 0.000 0.508 148 L N 1.535 122.736 121.223 -0.036 0.000 2.603 148 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 148 L C 1.364 178.157 176.870 -0.128 0.000 1.169 148 L CA -0.281 54.589 54.840 0.049 0.000 1.029 148 L CB 0.512 42.765 42.059 0.323 0.000 1.361 148 L HN 0.267 nan 8.230 nan 0.000 0.439 149 D N 0.763 121.031 120.400 -0.220 0.000 2.228 149 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 149 D C 1.543 177.490 176.300 -0.587 0.000 0.988 149 D CA 1.291 55.117 54.000 -0.290 0.000 0.864 149 D CB 0.084 40.750 40.800 -0.223 0.000 0.928 149 D HN 0.572 nan 8.370 nan 0.000 0.469 150 G N -1.227 106.912 108.800 -1.101 0.000 2.176 150 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 150 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 150 G C 1.150 175.425 174.900 -1.040 0.000 0.986 150 G CA 0.450 44.226 45.100 -2.207 0.000 0.643 150 G HN 0.373 nan 8.290 nan 0.000 0.522 151 S N 0.028 115.409 115.700 -0.531 0.000 2.496 151 S HA 0.244 4.714 4.470 -0.000 0.000 0.224 151 S C 0.658 175.175 174.600 -0.138 0.000 0.996 151 S CA 0.892 58.935 58.200 -0.263 0.000 0.927 151 S CB 0.311 63.404 63.200 -0.179 0.000 0.774 151 S HN 0.722 nan 8.310 nan 0.000 0.524 152 E N 1.494 121.632 120.200 -0.103 0.000 2.248 152 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 152 E C -0.763 175.946 176.600 0.181 0.000 0.877 152 E CA -0.548 55.872 56.400 0.033 0.000 0.759 152 E CB 1.742 31.460 29.700 0.030 0.000 1.182 152 E HN 0.205 nan 8.360 nan 0.000 0.418 153 S N 0.966 116.775 115.700 0.181 0.000 2.537 153 S HA 0.237 4.707 4.470 -0.000 0.000 0.286 153 S C 0.012 174.748 174.600 0.225 0.000 1.299 153 S CA -0.629 57.709 58.200 0.231 0.000 1.067 153 S CB 0.442 63.719 63.200 0.129 0.000 0.864 153 S HN 0.249 nan 8.310 nan 0.000 0.494 154 V N 4.277 124.344 119.914 0.254 0.000 2.577 154 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 154 V C -0.488 175.665 176.094 0.099 0.000 1.042 154 V CA -0.797 61.631 62.300 0.212 0.000 0.872 154 V CB 1.542 33.571 31.823 0.343 0.000 0.998 154 V HN 0.910 nan 8.190 nan 0.000 0.423 155 L N 6.197 127.467 121.223 0.079 0.000 2.352 155 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 155 L C -0.353 176.548 176.870 0.051 0.000 1.109 155 L CA -0.065 54.797 54.840 0.036 0.000 0.952 155 L CB 0.574 42.647 42.059 0.023 0.000 1.314 155 L HN 0.637 nan 8.230 nan 0.000 0.427 156 L N 5.207 126.447 121.223 0.029 0.000 2.456 156 L HA 0.265 4.605 4.340 -0.000 0.000 0.277 156 L C -0.527 176.351 176.870 0.014 0.000 1.124 156 L CA 0.543 55.412 54.840 0.048 0.000 0.880 156 L CB 0.615 42.643 42.059 -0.051 0.000 1.192 156 L HN 0.329 nan 8.230 nan 0.000 0.463 157 V N 4.717 124.671 119.914 0.067 0.000 2.398 157 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 157 V C 0.212 176.358 176.094 0.086 0.000 1.026 157 V CA -0.381 61.952 62.300 0.055 0.000 0.868 157 V CB 1.502 33.368 31.823 0.072 0.000 0.982 157 V HN 0.825 nan 8.190 nan 0.000 0.443 158 T N 2.661 117.240 114.554 0.041 0.000 2.957 158 T HA 0.491 4.841 4.350 -0.000 0.000 0.336 158 T C 0.915 175.622 174.700 0.012 0.000 1.462 158 T CA 0.284 62.418 62.100 0.056 0.000 1.073 158 T CB 1.806 70.671 68.868 -0.004 0.000 1.319 158 T HN 0.748 nan 8.240 nan 0.000 0.485 159 G N 1.568 110.389 108.800 0.036 0.000 2.394 159 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 159 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 159 G C 0.667 175.547 174.900 -0.033 0.000 1.165 159 G CA 0.038 45.145 45.100 0.011 0.000 0.784 159 G HN 0.776 nan 8.290 nan 0.000 0.535 160 N N 1.062 119.731 118.700 -0.051 0.000 2.411 160 N HA -0.000 4.740 4.740 -0.000 0.000 0.282 160 N C 1.089 176.502 175.510 -0.162 0.000 1.322 160 N CA -0.089 52.896 53.050 -0.107 0.000 0.943 160 N CB 0.251 38.645 38.487 -0.156 0.000 1.266 160 N HN 0.340 nan 8.380 nan 0.000 0.486 161 E N 2.337 122.465 120.200 -0.120 0.000 2.267 161 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 161 E C 1.195 177.697 176.600 -0.164 0.000 0.998 161 E CA 0.854 57.176 56.400 -0.129 0.000 0.830 161 E CB 0.179 29.825 29.700 -0.090 0.000 0.751 161 E HN 0.636 nan 8.360 nan 0.000 0.491 162 L N -0.297 120.824 121.223 -0.170 0.000 2.127 162 L HA -0.115 4.225 4.340 -0.000 0.000 0.203 162 L C 2.303 179.010 176.870 -0.272 0.000 1.080 162 L CA 0.857 55.589 54.840 -0.180 0.000 0.768 162 L CB -0.643 41.336 42.059 -0.134 0.000 0.924 162 L HN -0.041 nan 8.230 nan 0.000 0.444 163 V N -0.352 119.332 119.914 -0.384 0.000 2.282 163 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 163 V C 2.778 178.535 176.094 -0.562 0.000 1.057 163 V CA 1.936 63.866 62.300 -0.616 0.000 1.032 163 V CB -0.546 30.676 31.823 -1.002 0.000 0.645 163 V HN 0.357 nan 8.190 nan 0.000 0.447 164 R N 0.034 120.284 120.500 -0.416 0.000 2.103 164 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 164 R C 2.507 178.608 176.300 -0.333 0.000 1.132 164 R CA 1.846 57.737 56.100 -0.348 0.000 0.925 164 R CB -0.526 29.636 30.300 -0.231 0.000 0.842 164 R HN 0.377 nan 8.270 nan 0.000 0.430 165 R N -0.111 120.238 120.500 -0.252 0.000 2.178 165 R HA -0.244 4.096 4.340 -0.000 0.000 0.257 165 R C 2.084 178.241 176.300 -0.238 0.000 1.163 165 R CA 1.658 57.634 56.100 -0.207 0.000 0.981 165 R CB -0.808 29.398 30.300 -0.156 0.000 0.878 165 R HN 0.379 nan 8.270 nan 0.000 0.454 166 A N 1.170 123.803 122.820 -0.311 0.000 1.825 166 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 166 A C 2.475 179.802 177.584 -0.427 0.000 1.206 166 A CA 1.697 53.557 52.037 -0.294 0.000 0.609 166 A CB -0.913 17.927 19.000 -0.268 0.000 0.851 166 A HN 0.363 nan 8.150 nan 0.000 0.445 167 A N -0.807 121.510 122.820 -0.838 0.000 1.873 167 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 167 A C 2.053 179.342 177.584 -0.493 0.000 1.193 167 A CA 1.996 53.461 52.037 -0.953 0.000 0.629 167 A CB -0.697 17.576 19.000 -1.212 0.000 0.826 167 A HN 0.563 nan 8.150 nan 0.000 0.447 168 R N -1.015 119.255 120.500 -0.383 0.000 2.335 168 R HA -0.291 4.049 4.340 -0.000 0.000 0.202 168 R C 1.735 177.913 176.300 -0.203 0.000 1.086 168 R CA 2.233 58.184 56.100 -0.249 0.000 0.622 168 R CB -0.820 29.364 30.300 -0.193 0.000 0.875 168 R HN 0.682 nan 8.270 nan 0.000 0.316 169 N N 0.857 119.463 118.700 -0.157 0.000 2.627 169 N HA -0.092 4.648 4.740 -0.000 0.000 0.196 169 N C -0.662 174.790 175.510 -0.096 0.000 1.268 169 N CA 0.048 53.037 53.050 -0.102 0.000 0.904 169 N CB 0.002 38.450 38.487 -0.065 0.000 1.016 169 N HN -0.019 nan 8.380 nan 0.000 0.448 170 L N 1.976 123.094 121.223 -0.174 0.000 2.290 170 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 170 L C -1.165 175.594 176.870 -0.186 0.000 1.078 170 L CA -1.765 52.949 54.840 -0.211 0.000 0.815 170 L CB 1.236 43.006 42.059 -0.482 0.000 1.162 170 L HN -0.024 nan 8.230 nan 0.000 0.435 171 P HA -0.153 nan 4.420 nan 0.000 0.222 171 P C 0.709 178.078 177.300 0.115 0.000 1.147 171 P CA 1.297 64.433 63.100 0.060 0.000 0.790 171 P CB -0.069 31.718 31.700 0.144 0.000 0.780 172 W N -0.783 120.544 121.300 0.045 0.000 3.239 172 W HA 0.487 5.147 4.660 -0.000 0.000 0.368 172 W C -0.829 175.725 176.519 0.059 0.000 1.154 172 W CA -0.335 57.040 57.345 0.050 0.000 1.860 172 W CB -0.371 29.125 29.460 0.062 0.000 1.094 172 W HN -0.345 nan 8.180 nan 0.000 0.643 173 V N 1.924 121.686 119.914 -0.254 0.000 2.823 173 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 173 V C -0.293 175.691 176.094 -0.184 0.000 1.072 173 V CA -0.931 61.189 62.300 -0.300 0.000 0.937 173 V CB 2.181 33.655 31.823 -0.582 0.000 1.013 173 V HN -0.160 nan 8.190 nan 0.000 0.430 174 V N 0.925 120.759 119.914 -0.134 0.000 2.320 174 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 174 V C 0.229 176.250 176.094 -0.121 0.000 1.021 174 V CA -0.367 61.870 62.300 -0.106 0.000 0.813 174 V CB 0.640 32.431 31.823 -0.054 0.000 1.054 174 V HN 0.878 nan 8.190 nan 0.000 0.444 175 T N 3.850 118.298 114.554 -0.176 0.000 2.802 175 T HA 0.622 4.972 4.350 -0.000 0.000 0.305 175 T C -0.648 173.984 174.700 -0.114 0.000 1.053 175 T CA 0.386 62.376 62.100 -0.183 0.000 1.058 175 T CB 0.743 69.464 68.868 -0.244 0.000 0.988 175 T HN 0.855 nan 8.240 nan 0.000 0.539 176 L N 2.273 123.439 121.223 -0.095 0.000 3.882 176 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 176 L C -0.341 176.507 176.870 -0.037 0.000 1.003 176 L CA -0.223 54.585 54.840 -0.053 0.000 1.166 176 L CB -0.004 42.039 42.059 -0.028 0.000 1.952 176 L HN 0.822 nan 8.230 nan 0.000 0.567 177 A N 5.630 128.430 122.820 -0.033 0.000 2.455 177 A HA 0.542 4.862 4.320 -0.000 0.000 0.244 177 A C -1.876 175.715 177.584 0.011 0.000 1.099 177 A CA 0.008 52.034 52.037 -0.017 0.000 0.786 177 A CB -0.467 18.522 19.000 -0.018 0.000 1.051 177 A HN 0.731 nan 8.150 nan 0.000 0.508 178 P HA -0.075 nan 4.420 nan 0.000 0.217 178 P C 0.646 177.981 177.300 0.059 0.000 1.151 178 P CA 1.421 64.556 63.100 0.057 0.000 0.828 178 P CB 0.085 31.824 31.700 0.065 0.000 0.788 179 E N -0.605 119.617 120.200 0.037 0.000 2.347 179 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 179 E C 2.148 178.767 176.600 0.032 0.000 1.008 179 E CA 1.013 57.432 56.400 0.031 0.000 0.852 179 E CB -1.463 28.246 29.700 0.015 0.000 0.783 179 E HN 0.217 nan 8.360 nan 0.000 0.505 180 G N 0.840 109.656 108.800 0.027 0.000 2.509 180 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 180 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 180 G C 0.630 175.557 174.900 0.044 0.000 1.124 180 G CA -0.276 44.839 45.100 0.024 0.000 0.776 180 G HN 0.190 nan 8.290 nan 0.000 0.547 181 L N 1.533 122.795 121.223 0.065 0.000 2.615 181 L HA 0.065 4.405 4.340 -0.000 0.000 0.284 181 L C 0.074 177.004 176.870 0.100 0.000 1.237 181 L CA 0.848 55.744 54.840 0.094 0.000 0.905 181 L CB -0.181 41.967 42.059 0.147 0.000 1.149 181 L HN 0.650 nan 8.230 nan 0.000 0.499 182 N N 0.858 119.621 118.700 0.104 0.000 3.043 182 N HA 0.131 4.871 4.740 -0.000 0.000 0.243 182 N C -0.102 175.482 175.510 0.124 0.000 1.347 182 N CA -0.417 52.703 53.050 0.117 0.000 0.896 182 N CB 1.293 39.841 38.487 0.102 0.000 1.501 182 N HN 0.117 nan 8.380 nan 0.000 0.504 183 V N 0.563 120.564 119.914 0.146 0.000 2.649 183 V HA -0.026 4.094 4.120 -0.000 0.000 0.248 183 V C 1.635 177.811 176.094 0.136 0.000 1.054 183 V CA 1.379 63.758 62.300 0.132 0.000 1.073 183 V CB -1.069 30.832 31.823 0.130 0.000 0.699 183 V HN 0.746 nan 8.190 nan 0.000 0.463 184 Y N 2.210 122.532 120.300 0.036 0.000 2.053 184 Y HA -0.256 4.294 4.550 -0.000 0.000 0.277 184 Y C 2.220 178.132 175.900 0.020 0.000 1.159 184 Y CA 2.568 60.677 58.100 0.016 0.000 1.125 184 Y CB -0.751 37.698 38.460 -0.017 0.000 0.969 184 Y HN 0.395 nan 8.280 nan 0.000 0.492 185 D N 0.125 120.533 120.400 0.013 0.000 2.104 185 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 185 D C 2.382 178.634 176.300 -0.079 0.000 0.994 185 D CA 1.706 55.658 54.000 -0.080 0.000 0.830 185 D CB -0.390 40.422 40.800 0.020 0.000 0.959 185 D HN 0.325 nan 8.370 nan 0.000 0.452 186 I N 0.689 121.252 120.570 -0.012 0.000 2.091 186 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 186 I C 2.455 178.557 176.117 -0.026 0.000 1.061 186 I CA 1.006 62.306 61.300 -0.000 0.000 1.317 186 I CB -1.119 36.903 38.000 0.036 0.000 1.031 186 I HN -0.034 nan 8.210 nan 0.000 0.401 187 V N 0.717 120.609 119.914 -0.036 0.000 2.515 187 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 187 V C 2.602 178.633 176.094 -0.104 0.000 1.058 187 V CA 1.523 63.799 62.300 -0.040 0.000 1.064 187 V CB -1.015 30.804 31.823 -0.007 0.000 0.675 187 V HN 0.406 nan 8.190 nan 0.000 0.461 188 R N 1.210 121.571 120.500 -0.231 0.000 2.249 188 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 188 R C 0.840 177.051 176.300 -0.148 0.000 1.121 188 R CA 1.497 57.405 56.100 -0.320 0.000 0.997 188 R CB -0.077 29.907 30.300 -0.526 0.000 0.867 188 R HN 0.727 nan 8.270 nan 0.000 0.465 189 T N -3.969 110.536 114.554 -0.082 0.000 2.907 189 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 189 T C 0.326 175.033 174.700 0.011 0.000 1.066 189 T CA -1.029 61.061 62.100 -0.018 0.000 1.012 189 T CB 1.952 70.821 68.868 0.002 0.000 1.184 189 T HN 0.047 nan 8.240 nan 0.000 0.522 190 E N 0.261 120.486 120.200 0.041 0.000 2.045 190 E HA 0.103 4.453 4.350 -0.000 0.000 0.190 190 E C 0.583 177.216 176.600 0.055 0.000 0.968 190 E CA 0.379 56.807 56.400 0.047 0.000 0.813 190 E CB 0.233 29.966 29.700 0.056 0.000 0.780 190 E HN 0.377 nan 8.360 nan 0.000 0.455 191 R N 1.137 121.687 120.500 0.083 0.000 2.407 191 R HA 0.384 4.724 4.340 -0.000 0.000 0.303 191 R C -0.738 175.613 176.300 0.086 0.000 0.981 191 R CA -0.383 55.771 56.100 0.089 0.000 0.905 191 R CB 1.350 31.727 30.300 0.127 0.000 1.099 191 R HN 0.085 nan 8.270 nan 0.000 0.459 192 L N 4.062 125.324 121.223 0.065 0.000 2.282 192 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 192 L C -1.214 175.703 176.870 0.079 0.000 1.033 192 L CA -0.718 54.157 54.840 0.059 0.000 0.807 192 L CB 1.588 43.660 42.059 0.022 0.000 1.209 192 L HN 0.356 nan 8.230 nan 0.000 0.423 193 V N 6.525 126.506 119.914 0.113 0.000 2.482 193 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 193 V C -0.366 175.820 176.094 0.152 0.000 1.026 193 V CA -0.389 62.002 62.300 0.151 0.000 0.856 193 V CB 1.818 33.793 31.823 0.253 0.000 1.001 193 V HN 0.825 nan 8.190 nan 0.000 0.424 194 M N 2.382 122.056 119.600 0.124 0.000 2.324 194 M HA 0.616 5.096 4.480 -0.000 0.000 0.288 194 M C -0.776 175.604 176.300 0.132 0.000 1.097 194 M CA -0.822 54.564 55.300 0.144 0.000 0.928 194 M CB 1.734 34.415 32.600 0.135 0.000 1.648 194 M HN 0.496 nan 8.290 nan 0.000 0.460 195 D N 2.090 122.598 120.400 0.179 0.000 2.667 195 D HA -0.062 4.578 4.640 -0.000 0.000 0.226 195 D C 0.429 176.823 176.300 0.156 0.000 1.137 195 D CA 0.557 54.654 54.000 0.163 0.000 0.855 195 D CB 0.881 41.824 40.800 0.237 0.000 1.194 195 D HN 0.782 nan 8.370 nan 0.000 0.492 196 L N 2.446 123.740 121.223 0.118 0.000 2.141 196 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 196 L C 1.969 178.968 176.870 0.215 0.000 1.094 196 L CA 0.906 55.839 54.840 0.154 0.000 0.763 196 L CB -0.348 41.760 42.059 0.082 0.000 0.908 196 L HN 0.496 nan 8.230 nan 0.000 0.437 197 D N 0.098 120.596 120.400 0.163 0.000 2.221 197 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 197 D C 2.022 178.415 176.300 0.156 0.000 0.982 197 D CA 1.411 55.498 54.000 0.145 0.000 0.857 197 D CB 0.313 41.180 40.800 0.113 0.000 0.934 197 D HN 0.385 nan 8.370 nan 0.000 0.475 198 A N -0.457 122.474 122.820 0.184 0.000 1.887 198 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 198 A C 2.060 179.791 177.584 0.246 0.000 1.198 198 A CA 0.474 52.619 52.037 0.180 0.000 0.628 198 A CB -1.202 17.895 19.000 0.163 0.000 0.847 198 A HN 0.344 nan 8.150 nan 0.000 0.449 199 W N 1.524 122.886 121.300 0.103 0.000 2.387 199 W HA -0.176 4.484 4.660 -0.000 0.000 0.272 199 W C 1.909 178.549 176.519 0.201 0.000 1.224 199 W CA 1.759 59.185 57.345 0.135 0.000 1.210 199 W CB 0.173 29.662 29.460 0.049 0.000 1.125 199 W HN 0.573 nan 8.180 nan 0.000 0.572 200 E N -0.456 119.939 120.200 0.327 0.000 2.047 200 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 200 E C 1.982 178.598 176.600 0.026 0.000 0.987 200 E CA 1.688 58.185 56.400 0.161 0.000 0.799 200 E CB -0.469 29.337 29.700 0.177 0.000 0.752 200 E HN 0.154 nan 8.360 nan 0.000 0.449 201 V N 0.765 120.718 119.914 0.065 0.000 2.667 201 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 201 V C 1.970 178.056 176.094 -0.012 0.000 1.065 201 V CA 1.593 63.906 62.300 0.022 0.000 1.083 201 V CB -0.538 31.313 31.823 0.048 0.000 0.692 201 V HN 0.410 nan 8.190 nan 0.000 0.468 202 F N 0.537 120.402 119.950 -0.141 0.000 2.234 202 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 202 F C 2.334 177.943 175.800 -0.319 0.000 1.087 202 F CA 1.536 59.413 58.000 -0.205 0.000 1.340 202 F CB -0.089 38.774 39.000 -0.228 0.000 1.031 202 F HN 0.131 nan 8.300 nan 0.000 0.500 203 Q N 0.534 120.097 119.800 -0.394 0.000 2.297 203 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 203 Q C 1.873 177.666 176.000 -0.346 0.000 0.962 203 Q CA 0.747 56.241 55.803 -0.515 0.000 0.879 203 Q CB -0.728 27.698 28.738 -0.520 0.000 0.947 203 Q HN 0.574 nan 8.270 nan 0.000 0.462 204 N N 1.458 120.015 118.700 -0.239 0.000 2.083 204 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 204 N C 1.612 177.002 175.510 -0.199 0.000 1.047 204 N CA 0.809 53.760 53.050 -0.166 0.000 0.845 204 N CB 0.090 38.520 38.487 -0.095 0.000 1.025 204 N HN 0.144 nan 8.380 nan 0.000 0.428 205 R N -0.040 120.329 120.500 -0.219 0.000 2.185 205 R HA -0.129 4.211 4.340 -0.000 0.000 0.247 205 R C -0.062 176.058 176.300 -0.301 0.000 1.159 205 R CA 1.193 57.158 56.100 -0.224 0.000 0.988 205 R CB -0.264 29.911 30.300 -0.209 0.000 0.871 205 R HN 0.430 nan 8.270 nan 0.000 0.458 206 I N -4.960 115.344 120.570 -0.444 0.000 2.728 206 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 206 I C -0.549 175.268 176.117 -0.500 0.000 1.623 206 I CA -0.796 60.254 61.300 -0.416 0.000 1.048 206 I CB 1.691 39.453 38.000 -0.395 0.000 1.474 206 I HN -0.008 nan 8.210 nan 0.000 0.439 207 G N 0.000 108.619 108.800 -0.301 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.951 45.100 -0.249 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925